Abstract
The conventional Ewald expression for the electrostatic energy and forces is recast in a form that can be evaluated to high accuracy in order N log(N) steps using fast Fourier transforms. The fast Fourier Poisson method does not rely on interpolation approaches or Taylor/multipole expansions, and can be easily integrated with conventional molecular dynamics algorithms.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 3298-3300 |
| Number of pages | 3 |
| Journal | The Journal of Chemical Physics |
| Volume | 101 |
| Issue number | 4 |
| DOIs | |
| State | Published - Jan 1 1994 |
| Externally published | Yes |
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All Science Journal Classification (ASJC) codes
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry
Cite this
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The fast Fourier Poisson method for calculating Ewald sums. / York, Darrin; Yang, Weitao.
In: The Journal of Chemical Physics, Vol. 101, No. 4, 01.01.1994, p. 3298-3300.Research output: Contribution to journal › Article
TY - JOUR
T1 - The fast Fourier Poisson method for calculating Ewald sums
AU - York, Darrin
AU - Yang, Weitao
PY - 1994/1/1
Y1 - 1994/1/1
N2 - The conventional Ewald expression for the electrostatic energy and forces is recast in a form that can be evaluated to high accuracy in order N log(N) steps using fast Fourier transforms. The fast Fourier Poisson method does not rely on interpolation approaches or Taylor/multipole expansions, and can be easily integrated with conventional molecular dynamics algorithms.
AB - The conventional Ewald expression for the electrostatic energy and forces is recast in a form that can be evaluated to high accuracy in order N log(N) steps using fast Fourier transforms. The fast Fourier Poisson method does not rely on interpolation approaches or Taylor/multipole expansions, and can be easily integrated with conventional molecular dynamics algorithms.
UR - http://www.scopus.com/inward/record.url?scp=33744994616&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=33744994616&partnerID=8YFLogxK
U2 - 10.1063/1.467576
DO - 10.1063/1.467576
M3 - Article
VL - 101
SP - 3298
EP - 3300
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
SN - 0021-9606
IS - 4
ER -